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[ CAS No. 1220021-56-6 ] {[proInfo.proName]}

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Chemical Structure| 1220021-56-6
Chemical Structure| 1220021-56-6
Structure of 1220021-56-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1220021-56-6 ]

CAS No. :1220021-56-6 MDL No. :MFCD13559845
Formula : C13H18ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OBCYVWJXWOCCCZ-UHFFFAOYSA-N
M.W : 255.74 Pubchem ID :53410153
Synonyms :

Calculated chemistry of [ 1220021-56-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.32
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0707 mg/ml ; 0.000276 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0342 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0501 mg/ml ; 0.000196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 1220021-56-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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